[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone

C20H19FN4O4 — CID 166604531

IUPAC[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(-c2noc(C3(F)CCN(C(=O)c4ccc(OC)nc4)C3)n2)cc1
InChIInChI=1S/C20H19FN4O4/c1-27-15-6-3-13(4-7-15)17-23-19(29-24-17)20(21)9-10-25(12-20)18(26)14-5-8-16(28-2)22-11-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeySAYWIBIIEVYOLP-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.86
Rot. Bonds5

About [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone

[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone (PubChem CID 166604531) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
PubChem CID166604531
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
SMILESCOc1ccc(-c2noc(C3(F)CCN(C(=O)c4ccc(OC)nc4)C3)n2)cc1
InChIInChI=1S/C20H19FN4O4/c1-27-15-6-3-13(4-7-15)17-23-19(29-24-17)20(21)9-10-25(12-20)18(26)14-5-8-16(28-2)22-11-14/h3-8,11H,9-10,12H2,1-2H3
InChIKeySAYWIBIIEVYOLP-UHFFFAOYSA-N
XLogP2.86
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The IUPAC name of [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone (CID 166604531) is [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone.
What is the SMILES notation for [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The canonical SMILES for [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone is COc1ccc(-c2noc(C3(F)CCN(C(=O)c4ccc(OC)nc4)C3)n2)cc1.
What is the InChIKey of [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
The InChIKey is SAYWIBIIEVYOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-27-15-6-3-13(4-7-15)17-23-19(29-24-17)20(21)9-10-25(12-20)18(26)14-5-8-16(28-2)22-11-14/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone?
[3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone has a molecular weight of 398.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone is sourced from PubChem (CID 166604531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).